Fast-growth thermodynamic integration: Calculating excess chemical potentials of additive molecules in polymer microstructures

Macromolecules

Volumn 41, Issue 6, 2008, Pages 2283-2289

  Hess, Berk ^a   Peter, Christine ^a   Ozal, Tugba ^a   Van Der Vegt, Nico F A ^a  

^a MAX PLANCK INSTITUTE FOR POLYMER RESEARCH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITIVES; FREE ENERGY; GROWTH KINETICS; POLYCARBONATES; POLYMER MATRIX;

OPTIMAL PARAMETERS; THERMODYNAMIC INTEGRATION;

THERMODYNAMICS;

EID: 41749121714     PISSN: 00249297     EISSN: None     Source Type: Journal    
DOI: 10.1021/ma702070n     Document Type: Article

References (58)

1. Müller-Plathe, F. Macromolecules 1991, 24, 6475.
2. Sok, R. M.; Berendsen, H. J. C.; Van Gunsteren, W. F. J. Chem. Phys. 1992, 96, 4699.
3. Gusev, A. A.; Suter, U. W. J. Chem. Phys. 1993, 99, 2228.
4. Tamai, Y.; Tanaka, H.; Nakanishi, K. Macromolecules 1995, 28 (7), 2544.
5. Van der Vegt, N. F. A.; Briels, W. J.; Wessling, M.; Strathmann, H. J. Chem. Phys. 1996, 105, 8849.
6. Cuthbert, T. R.; Wagner, N. J.; Paulaitis, M. E. Macromolecules 1997, 30, 3058.
7. Hofmann, D.; Fritz, L.; Ulbrich, J.; Schepers, C.; Bohning, M. Macromol. Theory Simul. 2000, 9, 293.
8. Van der Vegt, N. F. A. J. Membr. Sci. 2002, 205, 125.
9. Neyertz, S.; Douanne, A.; Brown, D. J. Membr. Sci. 2006, 280, 517.
10. Spyriouni, T.; Economou, I. G.; Theodorou, D. N. Macromolecules 1997, 30, 4744.
11. Raptis, V.; Economou, I. G.; Theodorou, D. N.; Petrou, J.; Petropoulos, J. H. Macromolecules 2004, 37, 1102.
12. Makrodimitri, Z. A.; Dohrn, R.; Economou, I. G. Macromolecules 2007, 40, 1720.
13. Stapleton, M. R.; Panagiotopoulos, A. Z. J. Chem. Phys. 1990, 92, 1285.
14. Knopp, B.; Suter, U. W.; Gusev, A. A. Macromolecules 1997, 30, 6107.
15. Knopp, B.; Suter, U. W. Macromolecules 1997, 30, 6114.
16. van der Vegt, N. F. A.; Briels, W. J. J. Chem. Phys. 1998, 109 (17), 7578.
17. Hummer, G.; Szabo, A. Proc. Natl. Acad. Sci. U.S.A. 2001, 98 (7), 3658.
18. Jarzynski, C. Phys. Rev. Lett. 1997, 78 (14), 2690.
19. Kirkwood, J. G. J. Chem. Phys. 1935, 3, 300.
20. Zwanzig, R. W. J. Chem. Phys. 1954, 22, 1420.
21. Bennett, C. H. J. Comput. Phys. 1976, 22 (2), 245.
22. Lu, N. D.; Singh, J. K.; Kofke, D. A. J. Chem. Phys. 2003, 118 (7), 2977.
23. Shirts, M. R.; Pande, V. S. J. Chem. Phys. 2005, 122 (14), 144107.
24. Pitera, J. W.; van Gunsteren, W. F. J. Phys. Chem. B 2001, 105, 11264.
25. Christ, C. D.; van Gunsteren, W. F. J. Chem. Phys. 2007, 126 (18), 184110.
26. Torrie, G. M.; Valleau, J. P. Chem. Phys. Lett. 1974, 28, 578.
27. Ferrenberg, A. M.; Swendsen, R. H. Phys. Rev. Lett. 1988, 61, 2635.
28. Kumar, S.; Bouzida, D.; Swendsen, R. H.; Kollman, P. A.; Rosenberg, J. M. J. Comput. Chem. 1992, 13, 1011.
29. Roux, B. Comput. Phys. Commun. 1995, 91, 275.
30. Rodinger, T.; Pomes, R. Curr. Opin. Struct. Biol 2005, 15 (2), 164.
31. Meirovitch, H. Curr. Opin. Struct. Biol. 2007, 17 (2), 181.
32. Jarzynski, C. Phys. Rev. E 1997, 56 (5), 5018.
33. Crooks, G. E. J. Stat. Phys. 1998, 90 (5-6), 1481.
34. Crooks, G. E. Phys. Rev. E 1999, 60 (3), 2721.
35. Scholl-Paschinger, E.; Dellago, C. J. Chem. Phys. 2006, 125 (5), 054105.
36. Berendsen, H. J. C. Simulating the Physical World; Cambridge University Press: Cambridge, U.K., 2007.
37. Liphardt, J.; Dumont, S.; Smith, S. B.; Tinoco, I.; Bustamante, C. Science 2002, 296 (5574), 1832.
38. Hummer, G. J. Chem. Phys. 2001, 114 (17), 7330.
39. Hendrix, D. A.; Jarzynski, C. J. Chem. Phys. 2001, 114 (14), 5974.
40. Lua, R. C.; Grosberg, A. Y. J. Phys. Chem. B 2005, 109 (14), 6805.
41. Oberhofer, H.; Dellago, C.; Geissler, P. L. J. Phys. Chem. B 2005, 109 (14), 6902.
42. Jarzynski, C. Phys. Rev. E 2006, 73 (4), 046105.
43. Oostenbrink, C.; van Gunsteren, W. F. Chem. Phys. 2006, 323 (1), 102.
44. Ytreberg, F. M.; Swendsen, R. H.; Zuckerman, D. M. J. Chem. Phys. 2006, 125(18), 184114.
45. Park, S.; Schulten, K. J. Chem. Phys. 2004, 120 (13), 5946.
46. Bastug, T.; Kuyucak, S. Chem. Phys. Lett. 2007, 436 (4-6), 383.
47. Hahn, O.; Mooney, D. A.; Müller-Plathe, D. A.; Kremer, K. J. Chem. Phys. 1999, 111, 6061.
48. León, S.; van der Vegt, N.; Delle Site, L.; Kremer, K. Macromolecules 2005, 38, 8078.
49. Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J. Chem. Phys. 1995, 103, 8577.
50. Schuler, L. D.; Daura, X.; Van Gunsteren, W. F. J. Comput. Chem 2001, 22 (11), 1205.
51. Tironi, I. G.; van Gunsteren, W. F. Mol. Phys. 1994, 83, 381.
52. Geerke, D. P.; Oostenbrink, C.; van der Vegt, N. F. A.; Van Gunsteren, W. F. J. Phys. Chem. B 2004, 108 (4), 1436.
53. Hess, B.; Bekker, H.; Berendsen, H. J. C.; Fraaije, J. G. E. M. J. Comput. Chem. 1997, 18, 1463.
54. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 3684.
55. van der Spoel, D.; Lindahl, E.; Hess, B.; Groenhof, G.; Mark, A. E.; Berendsen, H. J. C. J. Comput. Chem. 2005, 26, 1701.
56. Gore, J.; Ritort, F.; Bustamante, C Proc. Natl. Acad. Sci. U.S.A. 2003, 100, 12564.
57. Kofke, D. A. Mol. Phys. 2006, 104 (22), 3701.
58. 3 the momentum partition function.